(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one

C16H27NO3 — CID 100914044

IUPAC(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
SMILESC=CC[C@H](/C=C\C)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C16H27NO3/c1-5-7-13(8-6-2)16(18)17-14(11-19-3)9-10-15(17)12-20-4/h5-6,8,13-15H,1,7,9-12H2,2-4H3/b8-6-/t13-,14-,15-/m1/s1
InChIKeyQXGLZXOQXHDXHD-ILUVHHAISA-N
MW281.40 g/mol
LogP2.41
Rot. Bonds8

About (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one

(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one (PubChem CID 100914044) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one.

Molecular Properties

Compound Name(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
PubChem CID100914044
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
SMILESC=CC[C@H](/C=C\C)C(=O)N1[C@@H](COC)CC[C@@H]1COC
InChIInChI=1S/C16H27NO3/c1-5-7-13(8-6-2)16(18)17-14(11-19-3)9-10-15(17)12-20-4/h5-6,8,13-15H,1,7,9-12H2,2-4H3/b8-6-/t13-,14-,15-/m1/s1
InChIKeyQXGLZXOQXHDXHD-ILUVHHAISA-N
XLogP2.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The IUPAC name of (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one (CID 100914044) is (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one.
What is the SMILES notation for (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The canonical SMILES for (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one is C=CC[C@H](/C=C\C)C(=O)N1[C@@H](COC)CC[C@@H]1COC.
What is the InChIKey of (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The InChIKey is QXGLZXOQXHDXHD-ILUVHHAISA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-13(8-6-2)16(18)17-14(11-19-3)9-10-15(17)12-20-4/h5-6,8,13-15H,1,7,9-12H2,2-4H3/b8-6-/t13-,14-,15-/m1/s1.
What are the key properties of (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
(Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one has a molecular weight of 281.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-1-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one is sourced from PubChem (CID 100914044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).